CID 160788138

C123H128Cl6F9N7O14 — CID 160788138

IUPAC—
SMILESCC(C)(O)[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CC(CF)(CF)C3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CO1.CC(C)(O)[C@@H]1CC[C@@H](N)CO1.CC(C)(O)[C@@H]1CC[C@@H](NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CC(CF)(CF)C3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO1.O=C1OC(c2ccccc2)C(c2ccccc2)N2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C45H46Cl2F3N3O5.C37H29Cl2F3N2O3.C33H36Cl2F3NO4.C8H17NO2/c1-42(2,57)34-19-17-29(21-58-34)51-40(55)38-35(30-14-9-15-32(47)36(30)50)45(31-18-16-28(46)20-33(31)52-41(45)56)44(22-43(23-44,24-48)25-49)53(38)37(26-10-5-3-6-11-26)39(54)27-12-7-4-8-13-27;38-23-14-15-25-27(16-23)43-34(46)37(25)28(24-12-7-13-26(39)29(24)42)31-33(45)47-32(22-10-5-2-6-11-22)30(21-8-3-1-4-9-21)44(31)36(37)17-35(18-36,19-40)20-41;1-30(2,42)26-9-6-18(13-43-26)10-25(40)21-12-32(14-31(15-32,16-36)17-37)33(27(21)20-4-3-5-23(35)28(20)38)22-8-7-19(34)11-24(22)39-29(33)41;1-8(2,10)7-4-3-6(9)5-11-7/h3-16,18,20,29,34-35,37-39,54,57H,17,19,21-25H2,1-2H3,(H,51,55)(H,52,56);1-16,28,30-32H,17-20H2,(H,43,46);3-5,7-8,11,18,21,26-27,42H,6,9-10,12-17H2,1-2H3,(H,39,41);6-7,10H,3-5,9H2,1-2H3/t29-,34+,35+,37-,38-,39+,45?;28-,30?,31+,32?,37-;18-,21-,26-,27-,33+;6-,7+/m1001/s1
InChIKeySBMFDWZKJVEAMM-YBAUPAKESA-N
MW2312.11 g/mol
LogP24.07
Rot. Bonds23

About CID 160788138

CID 160788138 (PubChem CID 160788138) has the molecular formula C123H128Cl6F9N7O14 and a molecular weight of 2312.11 g/mol.

Molecular Properties

Compound NameCID 160788138
PubChem CID160788138
Molecular FormulaC123H128Cl6F9N7O14
Molecular Weight2312.11 g/mol
Exact Mass2307.75
IUPAC Name—
SMILESCC(C)(O)[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CC(CF)(CF)C3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CO1.CC(C)(O)[C@@H]1CC[C@@H](N)CO1.CC(C)(O)[C@@H]1CC[C@@H](NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CC(CF)(CF)C3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO1.O=C1OC(c2ccccc2)C(c2ccccc2)N2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C45H46Cl2F3N3O5.C37H29Cl2F3N2O3.C33H36Cl2F3NO4.C8H17NO2/c1-42(2,57)34-19-17-29(21-58-34)51-40(55)38-35(30-14-9-15-32(47)36(30)50)45(31-18-16-28(46)20-33(31)52-41(45)56)44(22-43(23-44,24-48)25-49)53(38)37(26-10-5-3-6-11-26)39(54)27-12-7-4-8-13-27;38-23-14-15-25-27(16-23)43-34(46)37(25)28(24-12-7-13-26(39)29(24)42)31-33(45)47-32(22-10-5-2-6-11-22)30(21-8-3-1-4-9-21)44(31)36(37)17-35(18-36,19-40)20-41;1-30(2,42)26-9-6-18(13-43-26)10-25(40)21-12-32(14-31(15-32,16-36)17-37)33(27(21)20-4-3-5-23(35)28(20)38)22-8-7-19(34)11-24(22)39-29(33)41;1-8(2,10)7-4-3-6(9)5-11-7/h3-16,18,20,29,34-35,37-39,54,57H,17,19,21-25H2,1-2H3,(H,51,55)(H,52,56);1-16,28,30-32H,17-20H2,(H,43,46);3-5,7-8,11,18,21,26-27,42H,6,9-10,12-17H2,1-2H3,(H,39,41);6-7,10H,3-5,9H2,1-2H3/t29-,34+,35+,37-,38-,39+,45?;28-,30?,31+,32?,37-;18-,21-,26-,27-,33+;6-,7+/m1001/s1
InChIKeySBMFDWZKJVEAMM-YBAUPAKESA-N
XLogP24.07
TPSA300.88 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002312.11
LogP ≤ 524.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of CID 160788138?
The IUPAC name of CID 160788138 (CID 160788138) is not available.
What is the SMILES notation for CID 160788138?
The canonical SMILES for CID 160788138 is CC(C)(O)[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CC(CF)(CF)C3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CO1.CC(C)(O)[C@@H]1CC[C@@H](N)CO1.CC(C)(O)[C@@H]1CC[C@@H](NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)C3(C(=O)Nc4cc(Cl)ccc43)C3(CC(CF)(CF)C3)N2[C@H](c2ccccc2)[C@@H](O)c2ccccc2)CO1.O=C1OC(c2ccccc2)C(c2ccccc2)N2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1.
What is the InChIKey of CID 160788138?
The InChIKey is SBMFDWZKJVEAMM-YBAUPAKESA-N. The full InChI is InChI=1S/C45H46Cl2F3N3O5.C37H29Cl2F3N2O3.C33H36Cl2F3NO4.C8H17NO2/c1-42(2,57)34-19-17-29(21-58-34)51-40(55)38-35(30-14-9-15-32(47)36(30)50)45(31-18-16-28(46)20-33(31)52-41(45)56)44(22-43(23-44,24-48)25-49)53(38)37(26-10-5-3-6-11-26)39(54)27-12-7-4-8-13-27;38-23-14-15-25-27(16-23)43-34(46)37(25)28(24-12-7-13-26(39)29(24)42)31-33(45)47-32(22-10-5-2-6-11-22)30(21-8-3-1-4-9-21)44(31)36(37)17-35(18-36,19-40)20-41;1-30(2,42)26-9-6-18(13-43-26)10-25(40)21-12-32(14-31(15-32,16-36)17-37)33(27(21)20-4-3-5-23(35)28(20)38)22-8-7-19(34)11-24(22)39-29(33)41;1-8(2,10)7-4-3-6(9)5-11-7/h3-16,18,20,29,34-35,37-39,54,57H,17,19,21-25H2,1-2H3,(H,51,55)(H,52,56);1-16,28,30-32H,17-20H2,(H,43,46);3-5,7-8,11,18,21,26-27,42H,6,9-10,12-17H2,1-2H3,(H,39,41);6-7,10H,3-5,9H2,1-2H3/t29-,34+,35+,37-,38-,39+,45?;28-,30?,31+,32?,37-;18-,21-,26-,27-,33+;6-,7+/m1001/s1.
What are the key properties of CID 160788138?
CID 160788138 has a molecular weight of 2312.11 g/mol, XLogP of 24.07, 23 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160788138 is sourced from PubChem (CID 160788138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).